ChemSpider 2D Image | N'-{(E)-[2-(Allyloxy)phenyl]methylene}-3-iodobenzohydrazide | C17H15IN2O2

N'-{(E)-[2-(Allyloxy)phenyl]methylene}-3-iodobenzohydrazide

  • Molecular FormulaC17H15IN2O2
  • Average mass406.218 Da
  • Monoisotopic mass406.017822 Da
  • ChemSpider ID4491554

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzoic acid, 3-iodo-, 2-[(1E)-[2-(2-propen-1-yloxy)phenyl]methylene]hydrazide [ACD/Index Name]
N'-{(E)-[2-(Allyloxy)phenyl]methylen}-3-iodbenzohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[2-(Allyloxy)phenyl]methylene}-3-iodobenzohydrazide [ACD/IUPAC Name]
N'-{(E)-[2-(Allyloxy)phényl]méthylène}-3-iodobenzohydrazide [French] [ACD/IUPAC Name]
3-IODO-N`-[(1E)-[2-(PROP-2-EN-1-YLOXY)PHENYL]METHYLIDENE]BENZOHYDRAZIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 918.42
ACD/KOC (pH 5.5): 4597.75
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 918.36
ACD/KOC (pH 7.4): 4597.47
Polar Surface Area: 51 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 279.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-010  (Modified Grain method)
    Subcooled liquid VP: 2.47E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1924
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17156 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.779E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -9.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0726
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1984  (months      )
   Biowin4 (Primary Survey Model) :   3.2117  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5612
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0892
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.29E-006 Pa (2.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  52.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.9019 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.948 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.959E+004
      Log Koc:  4.471 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.054 (BCF = 1132)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.371E+008  hours   (5.711E+006 days)
    Half-Life from Model Lake : 1.495E+009  hours   (6.23E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00174         3.33         1000       
   Water     6.67            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

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